2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione

C9H13NO2 — CID 7033683

IUPAC2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione
SMILES[H]/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C9H13NO2/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5-6,10H,3-4H2,1-2H3/b10-5+
InChIKeyPRWGNIUEPHURJW-BJMVGYQFSA-N
MW167.21 g/mol
LogP1.21
Rot. Bonds1

About 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione

2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7033683) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7033683
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione
SMILES[H]/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C9H13NO2/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5-6,10H,3-4H2,1-2H3/b10-5+
InChIKeyPRWGNIUEPHURJW-BJMVGYQFSA-N
XLogP1.21
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione (CID 7033683) is 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione is [H]/N=C/C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is PRWGNIUEPHURJW-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5-6,10H,3-4H2,1-2H3/b10-5+.
What are the key properties of 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione?
2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 167.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7033683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).